S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate

C12H21NO3S — CID 56603558

IUPACS-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
SMILESCCC/C=C/[C@@H](O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H21NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6,11,15H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+/t11-/m1/s1
InChIKeyUPJCIKPLXRPRKI-MVIFTORASA-N
MW259.37 g/mol
LogP1.49
Rot. Bonds8

About S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate

S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate (PubChem CID 56603558) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
PubChem CID56603558
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameS-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
SMILESCCC/C=C/[C@@H](O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H21NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6,11,15H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+/t11-/m1/s1
InChIKeyUPJCIKPLXRPRKI-MVIFTORASA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 71379683
S-(2-acetamidoethyl) dec-2-enethioate
CID 3082094
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CID 125498006
S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
CID 10967487
S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate
CID 123386164
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate
CID 10569821
(E)-3-hydroxynon-4-enoic acid
CID 55277354
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate
CID 101168874
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate?
The IUPAC name of S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate (CID 56603558) is S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate?
The canonical SMILES for S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate is CCC/C=C/[C@@H](O)CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate?
The InChIKey is UPJCIKPLXRPRKI-MVIFTORASA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6,11,15H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+/t11-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate?
S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate has a molecular weight of 259.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate is sourced from PubChem (CID 56603558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).